2-ethoxy-3-[4-[2-[3-phenylpropyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid

C30H32F3NO7 — CID 22232435

IUPAC2-ethoxy-3-[4-[2-[3-phenylpropyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCc2ccccc2)C(=O)Oc2ccc(OC(F)(F)F)cc2)cc1)C(=O)O
InChIInChI=1S/C30H32F3NO7/c1-2-38-27(28(35)36)21-23-10-12-24(13-11-23)39-20-19-34(18-6-9-22-7-4-3-5-8-22)29(37)40-25-14-16-26(17-15-25)41-30(31,32)33/h3-5,7-8,10-17,27H,2,6,9,18-21H2,1H3,(H,35,36)
InChIKeyKVCKWCITOPHFGU-UHFFFAOYSA-N
MW575.58 g/mol
LogP6.13
Rot. Bonds15

About 2-ethoxy-3-[4-[2-[3-phenylpropyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[3-phenylpropyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid (PubChem CID 22232435) has the molecular formula C30H32F3NO7 and a molecular weight of 575.58 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[3-phenylpropyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[3-phenylpropyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
PubChem CID22232435
Molecular FormulaC30H32F3NO7
Molecular Weight575.58 g/mol
Exact Mass575.21
IUPAC Name2-ethoxy-3-[4-[2-[3-phenylpropyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCc2ccccc2)C(=O)Oc2ccc(OC(F)(F)F)cc2)cc1)C(=O)O
InChIInChI=1S/C30H32F3NO7/c1-2-38-27(28(35)36)21-23-10-12-24(13-11-23)39-20-19-34(18-6-9-22-7-4-3-5-8-22)29(37)40-25-14-16-26(17-15-25)41-30(31,32)33/h3-5,7-8,10-17,27H,2,6,9,18-21H2,1H3,(H,35,36)
InChIKeyKVCKWCITOPHFGU-UHFFFAOYSA-N
XLogP6.13
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.58
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethoxy-3-[4-[2-[3-phenoxypropyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
CID 22231575
2-ethoxy-3-[4-[2-[5,5,6,6,7,7,7-heptafluoroheptyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
CID 22232709
3-[4-[2-[5,5-difluorohexyl(phenoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233836
2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
CID 22234124
2-ethoxy-3-[4-[2-[hexyl-[2-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
CID 22233756
2-ethoxy-3-[4-[2-[3-phenoxypropyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid
CID 22229480
2-ethoxy-3-[4-[2-[3-phenoxypropyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
CID 22232019
2-ethoxy-3-[4-[2-[(4-fluorophenoxy)carbonyl-(3-phenylsulfanylpropyl)amino]ethoxy]phenyl]propanoic acid
CID 22232816
3-[4-[2-[(3,4-difluorophenoxy)carbonyl-[3-(4-fluorophenyl)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233492
2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-pentylamino]ethoxy]phenyl]propanoic acid
CID 22231869
2-ethoxy-3-[4-[2-[4-phenoxybutyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
CID 22229457
3-[4-[2-[2-(2,2-difluorobutoxy)ethyl-(4-phenoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232738

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[3-phenylpropyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[3-phenylpropyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid (CID 22232435) is 2-ethoxy-3-[4-[2-[3-phenylpropyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[3-phenylpropyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[3-phenylpropyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCc2ccccc2)C(=O)Oc2ccc(OC(F)(F)F)cc2)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-[3-phenylpropyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid?
The InChIKey is KVCKWCITOPHFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3NO7/c1-2-38-27(28(35)36)21-23-10-12-24(13-11-23)39-20-19-34(18-6-9-22-7-4-3-5-8-22)29(37)40-25-14-16-26(17-15-25)41-30(31,32)33/h3-5,7-8,10-17,27H,2,6,9,18-21H2,1H3,(H,35,36).
What are the key properties of 2-ethoxy-3-[4-[2-[3-phenylpropyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[3-phenylpropyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid has a molecular weight of 575.58 g/mol, XLogP of 6.13, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-[3-phenylpropyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22232435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).